2-({5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-methylpyrazine

• ChemBase编号: 500587
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)CCn1nc(cc1C)C
• Canonical SMILES: Cc1ncc(nc1)Cn1cnc(c1CCn1nc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-16-11-18(3)28(26-16)10-9-21-22(19-7-5-4-6-8-19)25-15-27(21)14-20-13-23-17(2)12-24-20/h4-8,11-13,15H,9-10,14H2,1-3H3
• InChIKey: NYZHWJSXXBCGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-methylpyrazine
• IUPAC传统名: 2-({5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}methyl)-5-methylpyrazine
• 别名: 2-({5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5548965
• LogD (pH = 7.4): 2.0608475
• Log P: 2.0767233
• 摩尔折射率: 121.0419 cm^3
• 极化性: 42.88991 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.72
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6